PC-Compounds ::= { { id { id cid 20801191 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { cl, s, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 32, 33, 34, 34, 35, 35, 35, 36, 36, 38, 38, 38 }, aid2 { 37, 33, 37, 19, 10, 32, 31, 35, 31, 14, 15, 16, 11, 19, 49, 20, 21, 24, 27, 12, 13, 39, 14, 40, 41, 15, 42, 43, 44, 45, 46, 47, 17, 18, 48, 50, 51, 52, 53, 54, 55, 20, 22, 23, 25, 23, 56, 26, 27, 57, 58, 29, 59, 28, 60, 30, 29, 31, 61, 32, 62, 33, 34, 36, 63, 38, 64, 65, 37, 66, 67, 68, 69 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 28838, 10, -4 }, { 46632, 10, -4 }, { 10226, 10, -3 }, { 71296, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 8726, 10, -3 }, { 10226, 10, -3 }, { 81424, 10, -4 }, { 79948, 10, -4 }, { 9726, 10, -3 }, { 8726, 10, -3 }, { 10226, 10, -3 }, { 8226, 10, -3 }, { 9726, 10, -3 }, { 8226, 10, -3 }, { 8726, 10, -3 }, { 7226, 10, -3 }, { 9726, 10, -3 }, { 8726, 10, -3 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 71962, 10, -4 }, { 8453, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 77852, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 67905, 10, -4 }, { 45981, 10, -4 }, { 63853, 10, -4 }, { 54075, 10, -4 }, { 50024, 10, -4 }, { 2866, 10, -3 }, { 40077, 10, -4 }, { 37981, 10, -4 }, { 2, 10, 0 }, { 9416, 10, -3 }, { 81434, 10, -4 }, { 88336, 10, -4 }, { 107009, 10, -4 }, { 107009, 10, -4 }, { 7751, 10, -3 }, { 7751, 10, -3 }, { 103086, 10, -4 }, { 96183, 10, -4 }, { 8846, 10, -3 }, { 10846, 10, -3 }, { 92629, 10, -4 }, { 9036, 10, -3 }, { 8189, 10, -3 }, { 7226, 10, -3 }, { 6606, 10, -3 }, { 7226, 10, -3 }, { 8335, 10, -3 }, { 88356, 10, -4 }, { 9, 10, 0 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 64796, 10, -4 }, { 53133, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 35936, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -33298, 10, -4 }, { -32334, 10, -4 }, { -12467, 10, -4 }, { -43595, 10, -4 }, { 1193, 10, -4 }, { 16194, 10, -4 }, { 30834, 10, -4 }, { 4854, 10, -4 }, { -11854, 10, -4 }, { -3858, 10, -3 }, { 13514, 10, -4 }, { 13514, 10, -4 }, { 22174, 10, -4 }, { 22174, 10, -4 }, { 30834, 10, -4 }, { 39495, 10, -4 }, { 48155, 10, -4 }, { 39495, 10, -4 }, { -3807, 10, -4 }, { -3807, 10, -4 }, { -8807, 10, -4 }, { 4241, 10, -4 }, { 1193, 10, -4 }, { -21359, 10, -4 }, { -13806, 10, -4 }, { 6193, 10, -4 }, { -28802, 10, -4 }, { 1193, 10, -4 }, { -8807, 10, -4 }, { -27774, 10, -4 }, { 6193, 10, -4 }, { -36916, 10, -4 }, { -39012, 10, -4 }, { -48155, 10, -4 }, { 6193, 10, -4 }, { -47127, 10, -4 }, { -37349, 10, -4 }, { 1193, 10, -4 }, { 8145, 10, -4 }, { 11394, 10, -4 }, { 7408, 10, -4 }, { 18189, 10, -4 }, { 2616, 10, -3 }, { 2616, 10, -3 }, { 18189, 10, -4 }, { 32955, 10, -4 }, { 3694, 10, -3 }, { 39495, 10, -4 }, { 4854, 10, -4 }, { 45055, 10, -4 }, { 53524, 10, -4 }, { 51255, 10, -4 }, { 45695, 10, -4 }, { 39495, 10, -4 }, { 33295, 10, -4 }, { 10134, 10, -4 }, { -26238, 10, -4 }, { -18439, 10, -4 }, { -20006, 10, -4 }, { 12394, 10, -4 }, { -11906, 10, -4 }, { -2241, 10, -3 }, { -53519, 10, -4 }, { 10943, 10, -4 }, { 10943, 10, -4 }, { -51742, 10, -4 }, { 6563, 10, -4 }, { -1907, 10, -4 }, { -4176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 9, 9, 10, 20, 21, 21, 22, 23, 25, 26, 27, 28, 30, 33, 34, 36 }, aid2 { 33, 37, 10, 32, 20, 21, 27, 22, 23, 25, 23, 26, 29, 28, 30, 29, 32, 34, 36, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 829, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB800440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EE1DE2632CDF3DC1408AD03A5F25E008380A0272F 3068D8B9BE6EDA0866FAE1F7BB96318866D619E8E9C7BCD9E39E08000200000200001000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)c arbamoyl]indole-5-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo- [(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-5-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-5-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]indole-5-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isop ropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H31ClN4O4S/c1-4-36-28(35)18-5-6-22-19(13-18)14 -23(27(34)30-20-9-11-32(12-10-20)17(2)3)33(22)16-21-15-24(37-31-21)25-7-8-26(2 9)38-25/h5-8,13-15,17,20H,4,9-12,16H2,1-3H3,(H,30,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FBXQMKZUDBFFPB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.1754544" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H31ClN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "555.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NO C(=C4)C5=CC=C(S5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC2=C(C=C1)N(C(=C2)C(=O)NC3CCN(CC3)C(C)C)CC4=NO C(=C4)C5=CC=C(S5)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.1754544" } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }